Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D2791)
Spectrum Details
| T3DB ID: | T3D2791 |
|---|---|
| Compound Name: | Epirubicin |
| Derivative IUPAC Name: | (8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6,11-bis[(trimethylsilyl)oxy]-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
| Derivative SMILES: | COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O |
| Derivative InChIKey: | InChIKey=PNRDSWXCTAIJIY-XUXXXMLGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0ff0-9800335000-532e07e6705247206510 |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C33H45NO11Si2 |
| Molecular Weight (Monoisotopic Mass): | 687.253 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]